2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

C43H32Cl2FN11O2 — CID 154988527

IUPAC2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)ncc1F)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(-c2ccc3cc([C@H](C)Nc4nc(N)ncc4C#N)n(-c4ccccc4)c(=O)c3c2Cl)c1
InChIInChI=1S/C43H32Cl2FN11O2/c1-22(52-38-27(19-47)20-50-42(48)54-38)33-18-26-14-15-30(37(45)36(26)41(59)56(33)28-10-4-3-5-11-28)24-8-6-12-29(16-24)57-34(17-25-9-7-13-31(44)35(25)40(57)58)23(2)53-39-32(46)21-51-43(49)55-39/h3-18,20-23H,1-2H3,(H3,48,50,52,54)(H3,49,51,53,55)/t22-,23-/m0/s1
InChIKeyGNRONJJRPDJGHR-GOTSBHOMSA-N
MW824.71 g/mol
LogP8.37
Rot. Bonds9

About 2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 154988527) has the molecular formula C43H32Cl2FN11O2 and a molecular weight of 824.71 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID154988527
Molecular FormulaC43H32Cl2FN11O2
Molecular Weight824.71 g/mol
Exact Mass823.21
IUPAC Name2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)ncc1F)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(-c2ccc3cc([C@H](C)Nc4nc(N)ncc4C#N)n(-c4ccccc4)c(=O)c3c2Cl)c1
InChIInChI=1S/C43H32Cl2FN11O2/c1-22(52-38-27(19-47)20-50-42(48)54-38)33-18-26-14-15-30(37(45)36(26)41(59)56(33)28-10-4-3-5-11-28)24-8-6-12-29(16-24)57-34(17-25-9-7-13-31(44)35(25)40(57)58)23(2)53-39-32(46)21-51-43(49)55-39/h3-18,20-23H,1-2H3,(H3,48,50,52,54)(H3,49,51,53,55)/t22-,23-/m0/s1
InChIKeyGNRONJJRPDJGHR-GOTSBHOMSA-N
XLogP8.37
TPSA195.45 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.71
LogP ≤ 58.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 154988527) is 2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)ncc1F)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(-c2ccc3cc([C@H](C)Nc4nc(N)ncc4C#N)n(-c4ccccc4)c(=O)c3c2Cl)c1.
What is the InChIKey of 2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is GNRONJJRPDJGHR-GOTSBHOMSA-N. The full InChI is InChI=1S/C43H32Cl2FN11O2/c1-22(52-38-27(19-47)20-50-42(48)54-38)33-18-26-14-15-30(37(45)36(26)41(59)56(33)28-10-4-3-5-11-28)24-8-6-12-29(16-24)57-34(17-25-9-7-13-31(44)35(25)40(57)58)23(2)53-39-32(46)21-51-43(49)55-39/h3-18,20-23H,1-2H3,(H3,48,50,52,54)(H3,49,51,53,55)/t22-,23-/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 824.71 g/mol, XLogP of 8.37, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 154988527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).